Back to Search
Hexafluoroacetylacetone
CAS: 1522-22-1 | C5H2F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1522-22-1
Molecular Formula:
C5H2F6O2
Molecular Mass:
208.06 g/mol
Names and Synonyms:
Hexafluoroacetylacetone
1,1,1,5,5,5-Hexafluoropenta-2,4-dione
Hexafluoroacetylacetonate
2,4-Pentanedione, 1,1,1,5,5,5-hexafluoro-
1,1,1,5,5,5-Hexafluoro-2,4-pentanedione
Hexafluoroacetylacetone
1,1,1,5,5,5-Hexafluoroacetylacetone
1,3-Bis(trifluoromethyl)propane-1,3-dione
Hexafluoro-2,4-pentanedione
1,1,1,5,5,5-Hexafluoro-2,4-pentandione
Identifiers:
SMILES:
O=C(CC(=O)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2
Key Properties
Boiling Point
70 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.06 g/mol | CAS Common Chemistry |
| 208.05699999999996 g/mol | RDKit | |
| 207.995898624 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexafluoroacetylacetone | CAS Common Chemistry |
| Boiling Point | 70 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC(=O)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QAMFBRUWYYMMGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexafluoroacetylacetone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6393 | RDKit |
| Molar Refractivity | 26.740999999999996 | RDKit |
